3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid

C16H20BrNO3 — CID 107175448

IUPAC3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid
SMILESCC1(C)CCCCC1C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C16H20BrNO3/c1-16(2)9-4-3-7-11(16)14(19)18-13-10(15(20)21)6-5-8-12(13)17/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyGHLWWIZNMFSWBQ-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.30
Rot. Bonds3

About 3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid

3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid (PubChem CID 107175448) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid
PubChem CID107175448
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid
SMILESCC1(C)CCCCC1C(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C16H20BrNO3/c1-16(2)9-4-3-7-11(16)14(19)18-13-10(15(20)21)6-5-8-12(13)17/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyGHLWWIZNMFSWBQ-UHFFFAOYSA-N
XLogP4.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(2,2-dimethylcyclohexanecarbonyl)amino]pyridine-2-carboxylic acid
CID 107175489
2-[(2,2-dimethylcyclopentanecarbonyl)amino]-3,5-dimethylbenzoic acid
CID 107175446
2-[(2,2-dimethylcyclohexanecarbonyl)amino]-6-fluorobenzoic acid
CID 107175171
2,2-dimethyl-N-phenylcyclopentane-1-carboxamide
CID 103846294
3-bromo-2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 63219117
2-[2-[(2,2-dimethylcyclohexanecarbonyl)amino]phenyl]acetic acid
CID 107175401
N-(6-chloro-2-pyridinyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107186552
3-bromo-N-(2,2-dimethylcyclohexyl)-2-methylbenzamide
CID 79878594
N-(2-amino-4,6-dibromophenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107174811
N-(2-bromo-5-methoxyphenyl)-2,2-dimethylcyclohexane-1-carboxamide
CID 107178935
N-hydroxy-2,2-dimethylcyclohexane-1-carboxamide
CID 87324456
N-(2-bromo-4-methylphenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 104920682

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid (CID 107175448) is 3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid is CC1(C)CCCCC1C(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid?
The InChIKey is GHLWWIZNMFSWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-16(2)9-4-3-7-11(16)14(19)18-13-10(15(20)21)6-5-8-12(13)17/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid?
3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid has a molecular weight of 354.24 g/mol, XLogP of 4.30, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2,2-dimethylcyclohexanecarbonyl)amino]benzoic acid is sourced from PubChem (CID 107175448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).